How predictive could alchemical derivatives be?

The chemical space of PbN−nBin and (PbN−nBin)+: A systematic study for N = 3–13

(2017) Christian Seifried et al.   JOURNAL OF CHEMICAL PHYSICS

An explicit approach to conceptual density functional theory descriptors of arbitrary order

(2016) Farnaz Heidar-Zadeh et al.   CHEMICAL PHYSICS LETTERS

Guiding ab initio calculations by alchemical derivatives

(2016) M. to Baben et al.   JOURNAL OF CHEMICAL PHYSICS

Interpolation of property-values between electron numbers is inconsistent with ensemble averaging

(2016) Ramón Alain Miranda-Quintana et al.   JOURNAL OF CHEMICAL PHYSICS

Fast and accurate predictions of covalent bonds in chemical space

(2016) K. Y. Samuel Chang et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

(2016) Carlos Cárdenas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Alchemical screening of ionic crystals

(2016) Alisa Solovyeva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Systematic treatment of spin-reactivity indicators in conceptual density functional theory

(2016) Ramón Alain Miranda-Quintana et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Chemical Space Project

(2015) Jean-Louis Reymond   ACCOUNTS OF CHEMICAL RESEARCH

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   Annual Review of Materials Research

Materials Design On-the-Fly

(2015) Tiago F. T. Cerqueira et al.   Journal of Chemical Theory and Computation

Conceptual DFT: chemistry from the linear response function

(2014) Paul Geerlings et al.   CHEMICAL SOCIETY REVIEWS

Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: A systematic and unbiased approach to structures of mixed-metallic clusters

(2014) Florian Weigend   JOURNAL OF CHEMICAL PHYSICS

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

(2013) O. Anatole von Lilienfeld   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Fukui function and response function for nonlocal and fractional systems

(2013) Degao Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring Chemical Space with the Alchemical Derivatives

(2013) Robert Balawender et al.   Journal of Chemical Theory and Computation

Higher order alchemical derivatives from coupled perturbed self-consistent field theory

(2012) Michał Lesiuk et al.   JOURNAL OF CHEMICAL PHYSICS

In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity

(2012) Eleonora Echegaray et al.   JOURNAL OF MOLECULAR MODELING

On the exponential model for energy with respect to number of electrons

(2012) Patricio Fuentealba et al.   JOURNAL OF MOLECULAR MODELING

Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives

(2012) Freija De Vleeschouwer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Fukui potential is a measure of the chemical hardness

(2011) Carlos Cárdenas   CHEMICAL PHYSICS LETTERS

Alchemical derivatives of reaction energetics

(2010) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio energy gradients in chemical compound space

(2009) O. Anatole von Lilienfeld   JOURNAL OF CHEMICAL PHYSICS

Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential

(2009) Carlos Cárdenas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal mathematical identities in density functional theory: Results from three different spin-resolved representations

(2008) P. Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring chemical space with discrete, gradient, and hybrid optimization methods

(2008) D. Balamurugan et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Design of Porphyrin-Based Nonlinear Optical Materials

(2008) Shahar Keinan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Golden handshake

(2008) John C. Crocker   NATURE

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS